Molecule

ID:43905

General Information
Structure
MolImage
Molecular Formula
C₉H₉Cl₂NO₂
Molecular Mass
234.07926
Exact Mass
233.00103389
Charge
0
InChI
InChI=1S/C9H9Cl2NO2/c10-7-2-1-6(5-8(7)11)9(14)12-3-4-13/h1-2,5,13H,3-4H2,(H,12,14)
InChIKey
UWIALBUXJZFVBS-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1ccc(c(c1)Cl)Cl
Isomeric Smiles
C(=O)(c1cc(c(cc1)Cl)Cl)NCCO
Calculated Properties
JChem
Acid pKa
14.346723
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.5655494
LogD (pH = 7.4)
1.5655495
Log P
1.5655495
Molar Refractivity
55.935
Polarizability
21.351814
Polar Surface Area
49.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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